(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide

C18H15F3N2O4S — CID 24958448

IUPAC(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2)NO
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)15-2-1-3-16(9-15)28(26,27)23-10-13-6-4-12(8-14(13)11-23)5-7-17(24)22-25/h1-9,25H,10-11H2,(H,22,24)/b7-5+
InChIKeyFYABPYRCYOWBNQ-FNORWQNLSA-N
MW412.39 g/mol
LogP2.93
Rot. Bonds4

About (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 24958448) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID24958448
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2)NO
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)15-2-1-3-16(9-15)28(26,27)23-10-13-6-4-12(8-14(13)11-23)5-7-17(24)22-25/h1-9,25H,10-11H2,(H,22,24)/b7-5+
InChIKeyFYABPYRCYOWBNQ-FNORWQNLSA-N
XLogP2.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74326373
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
CID 56683440
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one
CID 58235401
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
(E)-N-[3-(trifluoromethyl)phenyl]sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 39846619
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9204673

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 24958448) is (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is FYABPYRCYOWBNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-18(20,21)15-2-1-3-16(9-15)28(26,27)23-10-13-6-4-12(8-14(13)11-23)5-7-17(24)22-25/h1-9,25H,10-11H2,(H,22,24)/b7-5+.
What are the key properties of (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 412.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 24958448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).